methyl 2-(but-3-enoylamino)acetate

C7H11NO3 — CID 6429417

IUPACmethyl 2-(but-3-enoylamino)acetate
SMILESC=CCC(=O)NCC(=O)OC
InChIInChI=1S/C7H11NO3/c1-3-4-6(9)8-5-7(10)11-2/h3H,1,4-5H2,2H3,(H,8,9)
InChIKeyMGICTTHNDAIMFI-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.15
Rot. Bonds4

About methyl 2-(but-3-enoylamino)acetate

methyl 2-(but-3-enoylamino)acetate (PubChem CID 6429417) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 2-(but-3-enoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(but-3-enoylamino)acetate
PubChem CID6429417
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl 2-(but-3-enoylamino)acetate
SMILESC=CCC(=O)NCC(=O)OC
InChIInChI=1S/C7H11NO3/c1-3-4-6(9)8-5-7(10)11-2/h3H,1,4-5H2,2H3,(H,8,9)
InChIKeyMGICTTHNDAIMFI-UHFFFAOYSA-N
XLogP-0.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-(but-3-enoylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(but-3-enoylamino)acetate?
The IUPAC name of methyl 2-(but-3-enoylamino)acetate (CID 6429417) is methyl 2-(but-3-enoylamino)acetate.
What is the SMILES notation for methyl 2-(but-3-enoylamino)acetate?
The canonical SMILES for methyl 2-(but-3-enoylamino)acetate is C=CCC(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-(but-3-enoylamino)acetate?
The InChIKey is MGICTTHNDAIMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-4-6(9)8-5-7(10)11-2/h3H,1,4-5H2,2H3,(H,8,9).
What are the key properties of methyl 2-(but-3-enoylamino)acetate?
methyl 2-(but-3-enoylamino)acetate has a molecular weight of 157.17 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(but-3-enoylamino)acetate is sourced from PubChem (CID 6429417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).